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At least 271 records · Page 15

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DOE OSTI2024

Deep-Learning-derived Boundary Layer Height from Meteorological Data over the SGP, GOAMAZON, CACTI

The planetary boundary-layer (PBL) height (PBLH) is an important parameter for various meteorological and climate studies. This study presents a multi-structure deep neural network (DNN) model, designed to estimate PBLH by integrating morning temperature profiles with surface meteorological observations. The DNN model is developed by leveraging a rich data set of PBLH derived from long-standing radiosonde records and augmented with high-resolution micropulse lidar and Doppler lidar observations. We access the performance of the DNN with an ensemble of 10 members, each featuring distinct hidden layer structures, which collectively yield a robust 27-year PBLH data set over the Southern Great Plains from 1994 to 2020. The influence of various meteorological factors on PBLH is rigorously analyzed through the importance test. Moreover, the DNN model's accuracy is evaluated against radiosonde observations and juxtaposed with conventional remote-sensing methodologies, including Doppler lidar, ceilometer, Raman lidar, and micropulse lidar. The DNN model exhibits reliable performance across diverse conditions and demonstrates lower biases relative to remote-sensing methods. In addition, the DNN model, originally trained over a plain region, demonstrates remarkable adaptability when applied to the heterogeneous terrains and climates encountered during the GoAmazon (tropical rainforest) and CACTI (middle-latitude mountain) campaigns. These findings demonstrate the effectiveness of deep learning models in estimating PBLH, enhancing our understanding of boundary-layer dynamics with implications for enhancing the representation of PBL in weather forecasting and climate modeling.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Critical needs to close monitoring gaps in pan-tropical wetland CH 4 emissions

Global wetlands are the largest and most uncertain natural source of atmospheric methane (CH 4 ). The FLUXNET-CH 4 synthesis initiative has established a global network of flux tower infrastructure, offering valuable data products and fostering a dedicated community for the measurement and analysis of methane flux data. Existing studies using the FLUXNET-CH 4 Community Product v1.0 have provided invaluable insights into the drivers of ecosystem-to-regional spatial patterns and daily-to-decadal temporal dynamics in temperate, boreal, and Arctic climate regions. However, as the wetland CH 4 monitoring network grows, there is a critical knowledge gap about where new monitoring infrastructure ought to be located to improve understanding of the global wetland CH 4 budget. Here we address this gap with a spatial representativeness analysis at existing and hypothetical observation sites, using 16 process-based wetland biogeochemistry models and machine learning. We find that, in addition to eddy covariance monitoring sites, existing chamber sites are important complements, especially over high latitudes and the tropics. Furthermore, expanding the current monitoring network for wetland CH 4 emissions should prioritize, first, tropical and second, sub-tropical semi-arid wetland regions. Considering those new hypothetical wetland sites from tropical and semi-arid climate zones could significantly improve global estimates of wetland CH 4 emissions and reduce bias by 79% (from 76 to 16 TgCH 4 y -1 ), compared with using solely existing monitoring networks. Our study thus demonstrates an approach for long-term strategic expansion of flux observations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Migration of Al within dealuminated beta extruded catalysts influences olefin distribution during ethanol upgrading

Zeolites serve as essential catalytic platforms for many industrial processes, including emerging ethanol-to-olefins (ETO) upgrading technologies. Although metal-loaded (Cu, Zn, Y) dealuminated beta (deAlBeta) zeolite powders are promising catalysts for direct ETO conversion with high selectivity to butene-rich C3+ olefins necessary for production of sustainable aviation fuels (SAF), development of these materials as shaped technical bodies through the incorporation of binders is required for scale-up and commercial viability. Here, we report the ethanol upgrading performance of Cu-Zn-Y/deAlBeta extruded catalysts formulated with either alumina or kaolin clay binders. Both extrudates exhibit high ethanol dehydration reactivity which competes with the initial ethanol dehydrogenation step in the direct ETO reaction network. Consequently, elevated selectivity to dehydration side products (ethylene, diethyl ether) at ∼100% ethanol conversion is observed on Cu-Zn-Y/deAlBeta extrudates compared to the powder catalyst, which inhibits production of desired C3+ olefins. Utilizing microscopy and spectroscopic characterizations, we attribute this to Al migration from binder to zeolite particles within the extrudates, thus re-aluminating the zeolite and generating Brønsted acid sites active for dehydration reactions. This work elucidates the effects of binder incorporation on ETO product distributions and emphasizes that binder selection must be carefully considered during design of extruded zeolite catalysts.

Jacobs, Hunter [ORNL] (ORCID:000000016190874X)↗

DOE OSTI2024

SDYN-GANs: Adversarial learning methods for multistep generative models for general order stochastic dynamics

We introduce adversarial learning methods for data-driven generative modeling of dynamics of nth-order stochastic systems. Our approach builds on Generative Adversarial Networks (GANs) with generative model classes based on stable m-step stochastic numerical integrators. From observations of trajectory samples, we introduce methods for learning long-time predictors and stable representations of the dynamics. Our approaches use discriminators based on Maximum Mean Discrepancy (MMD), training protocols using both conditional and marginal distributions, and methods for learning dynamic responses over different time-scales. We show how our approaches can be used for modeling physical systems to learn force-laws, damping coefficients, and noise-related parameters. Our adversarial learning approaches provide methods for obtaining stable generative models for dynamic tasks including long-time prediction and developing simulations for stochastic systems.

• Artificial intelligence (AI) / machine learning ↗

DOE OSTI2025

Constraining off-shell Higgs boson production and the Higgs boson total width using WW → ℓνℓν final states with the ATLAS detector

A measurement of off-shell Higgs boson production is performed in the H* → WW channel. The measurement uses a proton–proton collision dataset with an integrated luminosity of 140 fb -1 collected at a centre-of-mass energy of 13 TeV by the ATLAS detector at the Large Hadron Collider. Final states in which both W bosons decay leptonically are targeted, and events are categorised based on the flavour of the final-state leptons, the jet multiplicity, and the output of neural network-based classifiers. The data are found to be compatible with the Standard Model expectation. An observed (expected) upper bound on the 95 % symmetric confidence level interval is set on the rate of off-shell Higgs boson production at a value of 3.4 (4.4) times the Standard Model prediction. These results are combined with the results from the measurement of on-shell Higgs boson production in the same final states to obtain an observed (expected) upper bound at 95 % confidence level on the Higgs boson total width of 13.1 (17.3) MeV.

Aad, G. [Aix-Marseille Univ., Marseille (France)] ↗

DOE OSTI2024

Enhanced Sampling of Crystal Nucleation with Graph Representation Learnt Variables

In this study, we present a graph neural network-based learning approach using an autoencoder setup to derive low-dimensional variables from features observed in experimental crystal structures. These variables are then biased in enhanced sampling to observe state-to-state transitions and reliable thermodynamic weights. Our approach uses simple convolution and pooling methods. To verify the effectiveness of our protocol, we examined the nucleation of various allotropes and polymorphs of iron and glycine from their molten states. Our graph latent variables when biased in well-tempered metadynamics consistently show transitions between states and achieve accurate free energy calculations in agreement with experiments, both of which are indicators of dependable sampling. This underscores the strength and promise of our graph neural net variables for improved sampling. Furthermore, the protocol shown here should be applicable for other systems and with other sampling methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Cosmological dynamics of string theory axion strings

The quantum chromodynamics (QCD) axion may solve the strong CP problem and explain the dark matter (DM) abundance of our Universe. The axion was originally proposed to arise as the pseudo-Nambu-Goldstone boson of global U⁢(1) PQ Peccei-Quinn (PQ) symmetry breaking, but axions also arise generically in string theory as zero modes of higher-dimensional gauge fields. In this work we show that string theory axions behave fundamentally differently from field theory axions in the early Universe. Field theory axions may form axion strings if the PQ phase transition takes place after inflation. In contrast, we show that string theory axions do not generically form axion strings. In special inflationary paradigms, such as D-brane inflation, string theory axion strings may form; however, their tension is parametrically larger than that of field theory axion strings. We then show that such QCD axion strings overproduce the DM abundance for all allowed QCD axion masses and are thus ruled out, except in scenarios with large warping. A loop-hole to this conclusion arises in the axiverse, where an axion string could be composed of multiple different axion mass eigenstates; a heavier eigenstate could collapse the network earlier, allowing for the QCD axion to produce the correct DM abundance and also generating observable gravitational wave signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Grey-Box System Identification of Grid-Forming Inverters

This paper demonstrates the use of grey-box system identification methods for simplifying and understanding the nonlinear power dynamics of grid-forming inverters (GFMs). The power and frequency outputs of complex high-order GFM models are fed into system identification software in order to fit them to a predetermined LTI system and learn system parameters such as (synthetic) inertia and droop constants. The same process is then run for a high-order synchronous generator model, and the outputs are fit to the same set of LTI equations. Simulation of a network of GFM inverters with diverse control architecture is also performed for the same process. The intent is threefold: first, to demonstrate the appropriateness of unified LTI models for describing the power and frequency dynamics of individual resources and connected networks, in order to facilitate analysis of larger heterogeneous networked systems; second, to discover the relationship between internal control parameters of GFMs and their externally observed values; and third, to validate that grey-box data-driven system identification techniques can be a valuable tool to discover the values of important parameters in the absence of explicit vendor models.

analytical models↗

DOE OSTI2026

Leveraging Inequality-Constrained Data for Enhanced Liquidus Temperature Prediction in Nuclear Waste Glass Melts

Inequality-constrained data are frequently discarded in engineering, leading to significant information loss in data-scarce domains like glass characterization in nuclear waste vitrification. This paper presents a nonparametric censored-data regression framework based on an l1-norm optimization criterion that leverages slack variables to integrate left-, right-, and interval-constrained observations into training without distributional assumptions. Validated on synthetic data and a Physics-Informed Neural Network (PINN) for predicting liquidus temperature (TL), the method improved R2 from 0.60 to 0.89 and reduced Mean Absolute Error (MAE) by 48% (51.46 to 26.89?rC) on deterministic values. The traditional models failed to satisfy any inequality constraints while the proposed l1-norm PINN satisfies 81.25% of the constraints. The proposed framework effectively extracts actionable information from previously unusable data to enhance predictive accuracy, reduce epistemic uncertainty, and ensure physical consistency in complex industrial applications.

Garcia-Morado, Erick↗

DOE OSTI2025

eCounter: Inline Per-IP Network Monitoring at Millisecond Resolution via eBPF

Scientific data acquisition (SciDAQ) systems are shifting from archive-based workflows to streaming paradigms, where real-time, fine-grained network monitoring becomes essential. While P4-enabled devices offer per-packet in-band observability, they require specialized switches and routers. Host-side tools like Prometheus exporters lack sufficient temporal granularity. To bridge this gap, we present eCounter, a lightweight, hardware-agnostic, inline telemetry agent built on extended Berkeley Packet Filter (eBPF). eCounter captures per-interface ingress and egress traffic, categorized by IP address and protocol, at millisecond to sub-millisecond resolution. In a 100 Gbps environment, it continuously exports up to 3,257 time-series bins per second with only 4% CPU utilization at a 35¿KiB/s data rate. We evaluate eCounter across diverse NIC MTU settings, hook types, CPU architectures and operating systems, and observed negligible impact on concurrent high-throughput streaming applications. Complexity analysis confirms that it can be readily scaled to distributed SciDAQ deployments.

Mei, Xinxin [Computational Sciences and Technology↗

DOE OSTI2025

CROCUS Low Cost All-in-One Weather Station AMB-001 Data Argonne National Laboratory Prairie Site

The Ambient Weather WS-2902D (AMB) is a low cost weather station that has become very useful for filling data gaps in harder to deploy locations. These low cost weather stations collect 13 second data, which is averaged to a five minute data output available to users through an API key. The data files contain measurements for precipitation, temperature, wind chill/heat index, relative humidity, dew point, UV index, solar radiation, wind speed, wind direction, wind gust, and with an external particulate matter 2.5 (PM 2.5) sensor. Having all of these measurements in one condense system allows for fast deploying and dense network capabilities. Three of the AMB weather stations were deployed at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The instruments are denoted by their three digit identifier (CMS-AMB-xxx) format. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (atmos), instrument name (CMS-AMB-001), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or ACT-DOE.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

CROCUS Low Cost All-in-One Weather Station AMB-002 Data Argonne National Laboratory Prairie Site

The Ambient Weather WS-2902D (AMB) is a low cost weather station that has become very useful for filling data gaps in harder to deploy locations. These low cost weather stations collect 13 second data, which is averaged to a five minute data output available to users through an API key. The data files contain measurements for precipitation, temperature, wind chill/heat index, relative humidity, dew point, UV index, solar radiation, wind speed, wind direction, wind gust, and with an external particulate matter 2.5 (PM 2.5) sensor. Having all of these measurements in one condense system allows for fast deploying and dense network capabilities. Three of the AMB weather stations were deployed at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The instruments are denoted by their three digit identifier (CMS-AMB-xxx) format. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (atmos), instrument name (CMS-AMB-002), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or ACT-DOE.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

CROCUS Low Cost All-in-One Weather Station AMB-004 Data Argonne National Laboratory Prairie Site

The Ambient Weather WS-2902D (AMB) is a low cost weather station that has become very useful for filling data gaps in harder to deploy locations. These low cost weather stations collect 13 second data, which is averaged to a five minute data output available to users through an Application Programming Interface (API) key. The data files contain measurements for precipitation, temperature, wind chill/heat index, relative humidity, dew point, UV index, solar radiation, wind speed, wind direction, wind gust, and with an external particulate matter 2.5 (PM 2.5) sensor. Having all of these measurements in one condense system allows for fast deploying and dense network capabilities. Three of the AMB weather stations were deployed at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20-acre prairie site at Argonne National Laboratory in Lemont, Illinois. The instruments are denoted by their three digit identifier (CMS-AMB-xxx) format. The data is presented as daily NetCDF (.nc) files, each containing approximately 24 hours of observations. Files follow the naming convention of: the project (CROCUS), location (atmos), instrument name (CMS-AMB-004), data level (raw, a1), and date (year, month, day). The NetCDF format can be accessed using common scientific software such as Python using xarray, netCDF4 or ACT-DOE.

EARTH SCIENCE > ATMOSPHERE > AEROSOLS > PARTICULAT↗

DOE OSTI2025

Studying Open Quantum Systems Relevant to Chemistry on a Trapped-Ion Quantum Simulator (Final Technical Report)

This project advances the trapped-ion quantum simulator as a versatile platform for studying open quantum system phenomena. We aim to contribute to the emerging quantum simulation toolkits and enable simulation of nanoscale energy processes. Trapped-ion platforms offer unique capabilities: their vibrational motion can be precisely manipulated, measured, and coherently coupled to auxiliary qubits. The vibrational mode can function both as a highly sensitive quantum sensor and a programmable environment bath. Using this platform, we achieved three major outcomes. First, we demonstrated using the vibrational mode as an ultrasensitive probe for testing fundamental physics, including possible nonlinear quantum mechanics effects. Second, we established that these modes can act as controllable baths in which tunable noise and loss can enhance or modify energy-transfer dynamics, providing the experimental preparation toward studying mechanisms relevant to chemical reactions and light-harvesting systems. Third, by introducing controllable nonlinear gain and loss, we showed theoretically how simulations using trapped ions can model vibrationally-assisted energy transport in a non‐Hermitian quantum system comprising a chromophore dimer weakly coupled to a vibrational mode. Exploring the non‐Hermitian dynamics of the whole system including vibrations, we found that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near an exceptional point. This theoretical work on simulation of energy transfer processes in driven non‐Hermitian quantum systems revealed an interesting novel path to study open quantum systems dynamics under conditions of gain and loss. We then further explored the benefits of controllable gain and loss with an experimental realization of quantum analogs of nonlinear oscillators, namely, the van der Pol oscillator. Here we observed mutual synchronization mediated by collective dissipation between two oscillators. In parallel, we explored related quantum networking protocols using the same trapped-ion platform, developing fast, high-fidelity schemes for distributing entanglement. Together, these achievements show that trapped-ion vibrational modes provide a highly programmable and high-fidelity platform for investigating complex dissipative quantum behavior, while enabling new approaches to remote quantum sensing, energy science, and nonlinear quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Deep-learning-derived planetary boundary layer height from conventional meteorological measurements

Abstract. The planetary boundary layer (PBL) height (PBLH) is an important parameter for various meteorological and climate studies. This study presents a multi-structure deep neural network (DNN) model, which can estimate PBLH by integrating the morning temperature profiles and surface meteorological observations. The DNN model is developed by leveraging a rich dataset of PBLH derived from long-standing radiosonde records augmented with high-resolution micro-pulse lidar and Doppler lidar observations. We access the performance of the DNN with an ensemble of 10 members, each featuring distinct hidden-layer structures, which collectively yield a robust 27-year PBLH dataset over the southern Great Plains from 1994 to 2020. The influence of various meteorological factors on PBLH is rigorously analyzed through the importance test. Moreover, the DNN model's accuracy is evaluated against radiosonde observations and juxtaposed with conventional remote sensing methodologies, including Doppler lidar, ceilometer, Raman lidar, and micro-pulse lidar. The DNN model exhibits reliable performance across diverse conditions and demonstrates lower biases relative to remote sensing methods. In addition, the DNN model, originally trained over a plain region, demonstrates remarkable adaptability when applied to the heterogeneous terrains and climates encountered during the GoAmazon (Green Ocean Amazon; tropical rainforest) and CACTI (Cloud, Aerosol, and Complex Terrain Interactions; middle-latitude mountain) campaigns. These findings demonstrate the effectiveness of deep learning models in estimating PBLH, enhancing our understanding of boundary layer processes with implications for improving the representation of PBL in weather forecasting and climate modeling.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Improving Neutrino Energy Reconstruction with Machine Learning

Faithful energy reconstruction is foundational for precision neutrino experiments like DUNE, but is hindered by uncertainties in our understanding of neutrino--nucleus interactions. Here, we demonstrate that dense neural networks are very effective in overcoming these uncertainties by estimating inaccessible kinematic variables based on the observable part of the final state. We find improvements in the energy resolution by up to a factor of two compared to conventional reconstruction algorithms, which translates into an improved physics performance equivalent to a 10-30% increase in the exposure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Resilient information and inference networks under mixed-trust sensing

With ubiquitous digitization, sensing, and computational intelligence deployed in increasingly more and broader domains, including critical infrastructure, potentially misleading and destabilizing effects of multimodal anomalies and adversarial behavior are growing in importance. Here, we develop randomized and reinforcement learning-based strategies for strategically recruiting and utilizing deployed (and, thus, vulnerable and potentially faulty and/or compromised) nodes from information and inference networks, while defending against adversaries that attempt to misguide assessments of inferred variables. Recognizing that, besides communication and other costs, sampling from any observable node can either provide true data or dangerously expose our inference to misinformation (without being easily distinguishable what actually happens), the proposed strategies proceed by progressively recruiting nodes and cautiously scaling their information contribution based on assumed, or, in our reinforcement learning approach, intelligently weighed trustworthiness, with the learning approach also considering network-wide, threat-inclusive risk/value tradeoffs. While avoiding the hardware, communication, analytical and computational burden of explicit redundancy, the proposed defensive schemes enable on-the-fly assessments of underlying processes, and system-wide situational awareness with demonstrable resilience against adversarial activities.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Statistical analysis of HAADF-STEM images to determine the surface coverage and distribution of immobilized molecular complexes

The surface immobilization of molecular catalysts is attractive because it combines the benefits of homogeneous and heterogeneous catalysis. However, determining the surface coverage and distribution of a molecular catalyst on a solid support is often challenging, inhibiting our ability to design improved catalytic systems. Here, in this work, we demonstrate that the combination of scanning transmission electron microscopy (STEM) and image analysis of the individual positions of heavy atoms in transition metal complexes via a convolutional neural network (CNN) allows statistically robust determination of the surface coverage and distribution of immobilized molecular catalysts. These observations provide information about how changes in the functionalization conditions, attachment group, and structure of the molecular catalyst affect the surface coverage and distribution, providing insight into the chemical mechanism of surface immobilization. The method could be generally valuable for correlating the surface coverage and distribution to the activity, selectivity, and stability of a catalytic system.

HAADF-STEM↗